(3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide

C23H27ClFN5O3 — CID 11248543

IUPAC(3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
SMILESCC(=O)N[C@@H](C)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cncc(F)c12
InChIInChI=1S/C23H27ClFN5O3/c1-12(27-13(2)31)9-30-11-23(3,4)33-10-19(30)22(32)29-17-6-14(24)5-15-20-16(25)7-26-8-18(20)28-21(15)17/h5-8,12,19,28H,9-11H2,1-4H3,(H,27,31)(H,29,32)/t12-,19-/m0/s1
InChIKeyPWMHJYUCYRPQOW-BUXKBTBVSA-N
MW475.95 g/mol
LogP3.45
Rot. Bonds5

About (3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide

(3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide (PubChem CID 11248543) has the molecular formula C23H27ClFN5O3 and a molecular weight of 475.95 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
PubChem CID11248543
Molecular FormulaC23H27ClFN5O3
Molecular Weight475.95 g/mol
Exact Mass475.18
IUPAC Name(3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide
SMILESCC(=O)N[C@@H](C)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cncc(F)c12
InChIInChI=1S/C23H27ClFN5O3/c1-12(27-13(2)31)9-30-11-23(3,4)33-10-19(30)22(32)29-17-6-14(24)5-15-20-16(25)7-26-8-18(20)28-21(15)17/h5-8,12,19,28H,9-11H2,1-4H3,(H,27,31)(H,29,32)/t12-,19-/m0/s1
InChIKeyPWMHJYUCYRPQOW-BUXKBTBVSA-N
XLogP3.45
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
The IUPAC name of (3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide (CID 11248543) is (3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
The canonical SMILES for (3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide is CC(=O)N[C@@H](C)CN1CC(C)(C)OC[C@H]1C(=O)Nc1cc(Cl)cc2c1[nH]c1cncc(F)c12.
What is the InChIKey of (3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
The InChIKey is PWMHJYUCYRPQOW-BUXKBTBVSA-N. The full InChI is InChI=1S/C23H27ClFN5O3/c1-12(27-13(2)31)9-30-11-23(3,4)33-10-19(30)22(32)29-17-6-14(24)5-15-20-16(25)7-26-8-18(20)28-21(15)17/h5-8,12,19,28H,9-11H2,1-4H3,(H,27,31)(H,29,32)/t12-,19-/m0/s1.
What are the key properties of (3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide?
(3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide has a molecular weight of 475.95 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S)-2-acetamidopropyl]-N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-6,6-dimethylmorpholine-3-carboxamide is sourced from PubChem (CID 11248543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).